PC-Compounds ::= { { id { id cid 24982824 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33 }, aid2 { 14, 21, 13, 31, 33, 6, 7, 8, 9, 10, 13, 9, 34, 35, 10, 36, 37, 11, 12, 38, 39, 40, 41, 42, 15, 17, 16, 18, 14, 19, 22, 43, 23, 44, 24, 45, 25, 46, 20, 26, 21, 29, 30, 27, 47, 28, 48, 27, 49, 28, 50, 51, 52, 53, 54, 55, 31, 56, 32, 57, 32, 58, 59, 60, 61 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 64103, 10, -4 }, { 84939, 10, -4 }, { 2866, 10, -3 }, { 94939, 10, -4 }, { 84939, 10, -4 }, { 84939, 10, -4 }, { 99939, 10, -4 }, { 99939, 10, -4 }, { 79939, 10, -4 }, { 94939, 10, -4 }, { 109939, 10, -4 }, { 94939, 10, -4 }, { 79939, 10, -4 }, { 69939, 10, -4 }, { 114939, 10, -4 }, { 84939, 10, -4 }, { 114939, 10, -4 }, { 99939, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 124939, 10, -4 }, { 79939, 10, -4 }, { 124939, 10, -4 }, { 94939, 10, -4 }, { 6721, 10, -3 }, { 129939, 10, -4 }, { 84939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 79113, 10, -4 }, { 86016, 10, -4 }, { 104689, 10, -4 }, { 104689, 10, -4 }, { 103039, 10, -4 }, { 7519, 10, -3 }, { 7519, 10, -3 }, { 100765, 10, -4 }, { 93863, 10, -4 }, { 111839, 10, -4 }, { 81839, 10, -4 }, { 111839, 10, -4 }, { 106139, 10, -4 }, { 128039, 10, -4 }, { 73739, 10, -4 }, { 128039, 10, -4 }, { 98039, 10, -4 }, { 73103, 10, -4 }, { 69136, 10, -4 }, { 61317, 10, -4 }, { 136139, 10, -4 }, { 81839, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 13487, 10, -4 }, { 30195, 10, -4 }, { 31535, 10, -4 }, { -4446, 10, -4 }, { 12874, 10, -4 }, { -4446, 10, -4 }, { 4214, 10, -4 }, { -13106, 10, -4 }, { 4214, 10, -4 }, { 12874, 10, -4 }, { -13106, 10, -4 }, { -21767, 10, -4 }, { 21535, 10, -4 }, { 21535, 10, -4 }, { -21767, 10, -4 }, { -21767, 10, -4 }, { -4446, 10, -4 }, { -30427, 10, -4 }, { 29582, 10, -4 }, { 26535, 10, -4 }, { 16535, 10, -4 }, { -21767, 10, -4 }, { -30427, 10, -4 }, { -4446, 10, -4 }, { -39087, 10, -4 }, { 39087, 10, -4 }, { -13106, 10, -4 }, { -39087, 10, -4 }, { 31535, 10, -4 }, { 11535, 10, -4 }, { 26535, 10, -4 }, { 16535, 10, -4 }, { 26535, 10, -4 }, { -6567, 10, -4 }, { -10552, 10, -4 }, { 229, 10, -4 }, { 8199, 10, -4 }, { -7737, 10, -4 }, { 8199, 10, -4 }, { 229, 10, -4 }, { 14995, 10, -4 }, { 1898, 10, -3 }, { -27136, 10, -4 }, { -16397, 10, -4 }, { 923, 10, -4 }, { -30427, 10, -4 }, { -27136, 10, -4 }, { -30427, 10, -4 }, { 923, 10, -4 }, { -44456, 10, -4 }, { 37161, 10, -4 }, { 4498, 10, -3 }, { 41013, 10, -4 }, { -13106, 10, -4 }, { -44456, 10, -4 }, { 37735, 10, -4 }, { 5335, 10, -4 }, { 13435, 10, -4 }, { 31904, 10, -4 }, { 23435, 10, -4 }, { 21165, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 12, 12, 14, 15, 16, 17, 18, 19, 20, 20, 21, 22, 23, 24, 25, 29, 30, 31 }, aid2 { 14, 21, 15, 17, 16, 18, 19, 22, 23, 24, 25, 20, 21, 29, 30, 27, 28, 27, 28, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 619, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000001200000003C60 C100000000004801F400001E00000000000C2CC198063206C30004408802A15210028208002420 00088801CE0CC80E663284B53F973928E4C61198A987DAFFFEEE81000100000800000200020000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-benzhydrylpiperazin-1-yl)-(5-methoxy-3-methyl-benzofura n-2-yl)methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-(diphenylmethyl)-1-piperazinyl]-(5-methoxy-3-methyl-2-b enzofuranyl)methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-benzhydrylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzofu ran-2-yl)methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-benzhydrylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzofu ran-2-yl)methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-(diphenylmethyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-b enzofuran-2-yl)methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-benzhydrylpiperazino)-(5-methoxy-3-methyl-benzofuran-2- yl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H28N2O3/c1-20-24-19-23(32-2)13-14-25(24)33-27( 20)28(31)30-17-15-29(16-18-30)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,2 6H,15-18H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FOXGQIGYVLXEEV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 55, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "440.20999276" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H28N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "440.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(OC2=C1C=C(C=C2)OC)C(=O)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC =CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(OC2=C1C=C(C=C2)OC)C(=O)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC =CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 459, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "440.20999276" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }